| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A new look at the essence of the formation of trigonal planar coordination of the central N and O atoms
|
Huo, Rui-ping
|
|
|
31 |
2 |
p. 541-546
|
artikel
|
| 2 |
Cell cycle inhibition, apoptosis, and molecular docking studies of the novel anticancer bioactive 1,2,4-triazole derivatives
|
Ghanaat, Javad
|
|
|
31 |
2 |
p. 691-699
|
artikel
|
| 3 |
Computational study of [(phenanthroline)2FeII/III–(terephthalate)–CoIII/II(phenanthroline)2]3+ binuclear complex
|
Shirani, Hossein
|
|
|
31 |
2 |
p. 809-821
|
artikel
|
| 4 |
Contributions of IQA electron correlation in understanding the chemical bond and non-covalent interactions
|
Silva, Arnaldo F.
|
|
|
31 |
2 |
p. 507-519
|
artikel
|
| 5 |
Dual targeting approach for Mycobacterium tuberculosis drug discovery: insights from DFT calculations and molecular dynamics simulations
|
Ejalonibu, Murtala A.
|
|
|
31 |
2 |
p. 557-571
|
artikel
|
| 6 |
Effect of axial ligands on the mechanisms of action of Ru(III) complexes structurally similar to NAMI-A: a DFT study
|
Shah, Pramod Kumar
|
|
|
31 |
2 |
p. 679-689
|
artikel
|
| 7 |
Explosive vapor detection using novel graphdiyne nanoribbons—a first-principles investigation
|
Bhuvaneswari, R.
|
|
|
31 |
2 |
p. 709-717
|
artikel
|
| 8 |
Flat or angular? The impact of the nitrogen atom hybridization on the docking results for arylpiperazine derivatives as an example
|
Rzęsikowska, Katarzyna
|
|
|
31 |
2 |
p. 823-829
|
artikel
|
| 9 |
Gas standards in gas electron diffraction: accurate molecular structures of CO2 and CCl4
|
Vishnevskiy, Yury V.
|
|
|
31 |
2 |
p. 667-677
|
artikel
|
| 10 |
Identification of dual site inhibitors of tankyrase through virtual screening of protein-ligand interaction fingerprint (PLIF)–derived pharmacophore models, molecular dynamics, and ADMET studies
|
Damale, Manoj G.
|
|
|
31 |
2 |
p. 769-779
|
artikel
|
| 11 |
Interplay of thermochemistry and Structural Chemistry, the journal (volume 30, 2019, issues 1–2) and the discipline
|
Ponikvar-Svet, Maja
|
|
|
31 |
2 |
p. 841-850
|
artikel
|
| 12 |
Investigation of structural stability, electronic properties of S-doped CdSe using ab initio calculations
|
Farsinia, Faezeh
|
|
|
31 |
2 |
p. 701-708
|
artikel
|
| 13 |
Kinetics of the hydrogen abstraction alkane + O2 → alkyl + HO2 reaction class: an application of the reaction class transition state theory
|
Baradyn, Maciej
|
|
|
31 |
2 |
p. 731-746
|
artikel
|
| 14 |
New insights in the opening mechanism of the heart-type fatty acid binding protein in its apo form (apo-FABP3)
|
Antúnez-Argüelles, Erika
|
|
|
31 |
2 |
p. 619-629
|
artikel
|
| 15 |
New theoretical insights on tautomerism of hyperforin—a prenylated phloroglucinol derivative which may be responsible for St. John’s wort (Hypericum perforatum) antidepressant activity
|
Oziminski, Wojciech P.
|
|
|
31 |
2 |
p. 657-666
|
artikel
|
| 16 |
•OH oxidation of methionine in the presence of discrete water molecules: DFT, QTAIM and valence bond analyses
|
Bergès, Jacqueline
|
|
|
31 |
2 |
p. 719-730
|
artikel
|
| 17 |
Performance studies of CO2 transformation to methanol by zwitterionic indenylammonium derivatives as a new class of carbon-centered organocatalysts
|
Rakhshanipour, Mansoureh
|
|
|
31 |
2 |
p. 585-598
|
artikel
|
| 18 |
Quantitative structure-activity relationship models for bitter-tasting tripeptides based on integrated descriptors
|
Wang, Fangfang
|
|
|
31 |
2 |
p. 573-583
|
artikel
|
| 19 |
Reaction of HSSS. radical with guanine and formation of 8-thioguanine: a computational study
|
Mohammadkhani, Leyla
|
|
|
31 |
2 |
p. 763-768
|
artikel
|
| 20 |
Reactivity and Fe complexation analysis of a series of quinoxaline derivatives used as steel corrosion inhibitors
|
El Adnani, Z.
|
|
|
31 |
2 |
p. 631-645
|
artikel
|
| 21 |
Single-ion magnet behavior of two pentacoordinate CoII complexes with a pincer ligand 2,6-bis(imidazo[1,5-a] pyridin-3-yl)pyridine
|
Cui, Yanfeng
|
|
|
31 |
2 |
p. 547-555
|
artikel
|
| 22 |
Structural and electronic properties of adsorbed nucleobases on pristine and Al-doped coronene in absence and presence of external electric fields: a computational study
|
Afshari, Tooba
|
|
|
31 |
2 |
p. 795-807
|
artikel
|
| 23 |
Synthesis, characterization and biological evaluation of novel 2,2′-((1,2-diphenylethane-1,2-diylidene)bis(azanylylidene))bis(pyridin-3-ol)and metal complexes: molecular docking and in silico ADMET profile
|
Fathima, S. Syed Ali
|
|
|
31 |
2 |
p. 521-539
|
artikel
|
| 24 |
Temperature dependence of rate constants for the H(D) + CH4 reaction in gas and aqueous phase: deformed Transition-State Theory study including quantum tunneling and diffusion effects
|
Sanches-Neto, Flávio O.
|
|
|
31 |
2 |
p. 609-617
|
artikel
|
| 25 |
The ability of gold nanoclusters as a new nanocarrier for D-penicillamine anticancer drug: a computational chemistry study
|
El-Mageed, H. R. Abd
|
|
|
31 |
2 |
p. 781-793
|
artikel
|
| 26 |
The association of π–π stacking and hydrogen bonding interactions in substituted Rebek imide with 2,6-di(isobutyramido)pyridine rings: theoretical insight into X-Rebek imide||pyr complexes
|
Parvizi Moghadam, Sabereh
|
|
|
31 |
2 |
p. 747-754
|
artikel
|
| 27 |
The index of ideality of correlation: A statistical yardstick for better QSAR modeling of glucokinase activators
|
Nimbhal, Manisha
|
|
|
31 |
2 |
p. 831-839
|
artikel
|
| 28 |
Theoretical calculation into the structures, stability, sensitivity, and mechanical properties of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12 hexaazai-sowurtzitane (CL-20)/1-amino-3-methyl-1,2,3-triazoliumnitrate (1-AMTN) cocrystal and its mixture
|
Shi, Yebai
|
|
|
31 |
2 |
p. 647-655
|
artikel
|
| 29 |
The transmission of electronic substituent effects along the polyene chain: evaluation of through-bond and through-space contributions
|
Sadlej-Sosnowska, Nina
|
|
|
31 |
2 |
p. 755-761
|
artikel
|
| 30 |
Vibrational spectra and theoretical calculations of a natural pentacyclic triterpene alcool isolated from Mucuna pruriens
|
Castaneda, Sandra M. B.
|
|
|
31 |
2 |
p. 599-607
|
artikel
|
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